logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMDIV-ZINC01092529

 MMsINC code: MMs00862585
Type: Neutral
Formula: C19H19ClN2O3
SMILES:   Clc1ccc(cc1)C1(O)N(N=C(C1)C)C(=O)Cc1ccc(OC)cc1
InChI:   InChI=1/C19H19ClN2O3/c1-13-12-19(24,15-5-7-16(20)8-6-15)22(21-13)18(23)11-14-3-9-17(25-2)10-4-14/h3-10,24H,11-12H2,1-2H3/t19-/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=93.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.825 g/mol  logS: -4.46864  SlogP: 3.65607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112178  Sterimol/B1: 2.14935  Sterimol/B2: 3.1063  Sterimol/B3: 4.88335
  Sterimol/B4: 10.698  Sterimol/L: 15.6352 
 
 Surface and Volume Properties
  Accessible surface: 615.389  Positive charged surface: 367.792  Negative charged surface: 247.597  Volume: 333
  Hydrophobic surface: 546.32  Hydrophilic surface: 69.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.